9-docosanoyloxyoctadecanoic acid

C40H78O4 — CID 133050740

IUPAC9-docosanoyloxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C40H78O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-40(43)44-38(34-30-26-23-10-8-6-4-2)35-31-27-25-28-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42)
InChIKeyPIDAQVSWCBZFJB-UHFFFAOYSA-N
MW623.06 g/mol
LogP13.68
Rot. Bonds37

About 9-docosanoyloxyoctadecanoic acid

9-docosanoyloxyoctadecanoic acid (PubChem CID 133050740) has the molecular formula C40H78O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 9-docosanoyloxyoctadecanoic acid.

Molecular Properties

Compound Name9-docosanoyloxyoctadecanoic acid
PubChem CID133050740
Molecular FormulaC40H78O4
Molecular Weight623.06 g/mol
Exact Mass622.59
IUPAC Name9-docosanoyloxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C40H78O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-40(43)44-38(34-30-26-23-10-8-6-4-2)35-31-27-25-28-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42)
InChIKeyPIDAQVSWCBZFJB-UHFFFAOYSA-N
XLogP13.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 9-docosanoyloxyoctadecanoic acid?
The IUPAC name of 9-docosanoyloxyoctadecanoic acid (CID 133050740) is 9-docosanoyloxyoctadecanoic acid.
What is the SMILES notation for 9-docosanoyloxyoctadecanoic acid?
The canonical SMILES for 9-docosanoyloxyoctadecanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-docosanoyloxyoctadecanoic acid?
The InChIKey is PIDAQVSWCBZFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-40(43)44-38(34-30-26-23-10-8-6-4-2)35-31-27-25-28-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42).
What are the key properties of 9-docosanoyloxyoctadecanoic acid?
9-docosanoyloxyoctadecanoic acid has a molecular weight of 623.06 g/mol, XLogP of 13.68, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-docosanoyloxyoctadecanoic acid is sourced from PubChem (CID 133050740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).